2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C18H23F3N4O3 — CID 118744014

IUPAC2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(CC2CC2)CCC12CCN(c1ncccn1)CC2
InChIInChI=1S/C16H22N4O.C2HF3O2/c21-14-16(6-11-20(14)12-13-2-3-13)4-9-19(10-5-16)15-17-7-1-8-18-15;3-2(4,5)1(6)7/h1,7-8,13H,2-6,9-12H2;(H,6,7)
InChIKeyBWWGVDAMWVJAKR-UHFFFAOYSA-N
MW400.40 g/mol
LogP2.34
Rot. Bonds3

About 2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118744014) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118744014
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Name2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(CC2CC2)CCC12CCN(c1ncccn1)CC2
InChIInChI=1S/C16H22N4O.C2HF3O2/c21-14-16(6-11-20(14)12-13-2-3-13)4-9-19(10-5-16)15-17-7-1-8-18-15;3-2(4,5)1(6)7/h1,7-8,13H,2-6,9-12H2;(H,6,7)
InChIKeyBWWGVDAMWVJAKR-UHFFFAOYSA-N
XLogP2.34
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118744014) is 2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1N(CC2CC2)CCC12CCN(c1ncccn1)CC2.
What is the InChIKey of 2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is BWWGVDAMWVJAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.C2HF3O2/c21-14-16(6-11-20(14)12-13-2-3-13)4-9-19(10-5-16)15-17-7-1-8-18-15;3-2(4,5)1(6)7/h1,7-8,13H,2-6,9-12H2;(H,6,7).
What are the key properties of 2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 400.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).